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Temperature-driven alpha-to-beta phase transformation in Ti, Zr and Hf from first-principles theory combined with lattice dynamics
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2011 (English)In: Europhysics letters, ISSN 0295-5075, E-ISSN 1286-4854, Vol. 96, no 6, 66006- p.Article in journal (Refereed) Published
Abstract [en]

Lattice dynamical methods used to predict phase transformations in crystals typically deal with harmonic phonon spectra and are therefore not applicable in important situations where one of the competing crystal structures is unstable in the harmonic approximation, such as the bcc structure involved in the hcp-to-bcc martensitic phase transformation in Ti, Zr and Hf. Here we present an expression for the free energy that does not suffer from such shortcomings, and we show by self-consistent ab initio lattice dynamical calculations (SCAILD), that the critical temperature for the hcp-to-bcc phase transformation in Ti, Zr and Hf, can be effectively calculated from the free-energy difference between the two phases. This opens up the possibility to study quantitatively, from first-principles theory, temperature-induced phase transitions.

Place, publisher, year, edition, pages
2011. Vol. 96, no 6, 66006- p.
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Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-168756DOI: 10.1209/0295-5075/96/66006ISI: 000298561600033OAI: oai:DiVA.org:uu-168756DiVA: diva2:503574
Available from: 2012-02-16 Created: 2012-02-15 Last updated: 2017-12-07Bibliographically approved

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Souvatzis, PetrosArapan, SergiuEriksson, Olle

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